4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C23H25F2N7O2S — CID 58180916

IUPAC4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H25F2N7O2S/c1-2-19(32-13-16(12-29-32)22-21-3-4-26-23(21)28-15-27-22)14-30-5-7-31(8-6-30)35(33,34)20-10-17(24)9-18(25)11-20/h3-4,9-13,15,19H,2,5-8,14H2,1H3,(H,26,27,28)
InChIKeyKSUHFJKWVQOIJU-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.06
Rot. Bonds7

About 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58180916) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58180916
Molecular FormulaC23H25F2N7O2S
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC Name4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H25F2N7O2S/c1-2-19(32-13-16(12-29-32)22-21-3-4-26-23(21)28-15-27-22)14-30-5-7-31(8-6-30)35(33,34)20-10-17(24)9-18(25)11-20/h3-4,9-13,15,19H,2,5-8,14H2,1H3,(H,26,27,28)
InChIKeyKSUHFJKWVQOIJU-UHFFFAOYSA-N
XLogP3.06
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 58180916) is 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is KSUHFJKWVQOIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-2-19(32-13-16(12-29-32)22-21-3-4-26-23(21)28-15-27-22)14-30-5-7-31(8-6-30)35(33,34)20-10-17(24)9-18(25)11-20/h3-4,9-13,15,19H,2,5-8,14H2,1H3,(H,26,27,28).
What are the key properties of 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 501.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58180916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).